N-[2-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide

• ChemBase编号: 329962
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C27H29N5O3/c33-27(20-35-22-8-2-1-3-9-22)28-14-12-25-29-30-26-13-15-31(16-17-32(25)26)19-21-7-4-5-10-23(21)24-11-6-18-34-24/h1-11,18H,12-17,19-20H2,(H,28,33)
• InChIKey: WYXBTGCKGGVRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• IUPAC传统名: N-[2-(7-{[2-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• 别名: N-(2-{7-[2-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.944337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.047194302
• LogD (pH = 7.4): 1.7946186
• Log P: 2.401694
• 摩尔折射率: 134.7712 cm^3
• 极化性: 52.36259 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.5
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9